PubChemLite - 113215-72-8 (C52H64O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)O)CC4=CC(=CC(=C4OCC(=O)O)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)O)C(C)(C)C)C(C)(C)C)OCC(=O)O

InChI

InChI=1S/C52H64O12/c1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)

InChIKey

ZETVCUDJYLSJEM-UHFFFAOYSA-N

Compound name

2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	881.44704	297.5
[M+Na]+	903.42898	307.7
[M-H]-	879.43248	300.1
[M+NH4]+	898.47358	300.9
[M+K]+	919.40292	284.2
[M+H-H2O]+	863.43702	274.7
[M+HCOO]-	925.43796	301.6
[M+CH3COO]-	939.45361	306.2
[M+Na-2H]-	901.41443	313.2
[M]+	880.43921	322.0
[M]-	880.44031	322.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.44704

297.5

[M+Na]+

903.42898

307.7

[M-H]-

879.43248

300.1

[M+NH4]+

898.47358

300.9

[M+K]+

919.40292

284.2

[M+H-H2O]+

863.43702

274.7

[M+HCOO]-

925.43796

301.6

[M+CH3COO]-

939.45361

306.2

[M+Na-2H]-

901.41443

313.2

[M]+

880.43921

322.0

[M]-

880.44031

322.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

113215-72-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe